EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Diepoxin delta
	Molecular Formula	C20H16O8
	IUPAC Name*	(1'S,2'S,3'R,5'R,7'R,10'R,11'S)-2',10',11'-trihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodecane]-8'-one
	SMILES	C1[C@H]([C@@H]([C@]23[C@H]([C@@H]4[C@@H](O4)C5([C@@]2(C1=O)O3)OC6=CC=CC7=C6C(=CC=C7)O5)O)O)O
	InChI	InChI=1S/C20H16O8/c21-9-7-12(22)19-18(28-19,15(9)23)16(24)14-17(25-14)20(19)26-10-5-1-3-8-4-2-6-11(27-20)13(8)10/h1-6,9,14-17,21,23-24H,7H2/t9-,14-,15+,16+,17-,18+,19+/m1/s1
	InChIKey	AEHDWPXNIOFWQB-XIZHOQIMSA-N
	Synonyms	Diepoxin delta; CHEMBL3342627
	CAS	NA
	PubChem CID	102223270
	ChEMBL ID	CHEMBL3342627

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Naphthalenes Subclass: No Rank at Level Subclass Direct Parent: Naphthalenes	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	384.3	ALogp:	-0.5
HBD:	3	HBA:	8
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	121.0	Aromatic Rings:	7
Heavy Atoms:	28	QED Weighted:	0.546

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.79	MDCK Permeability:	0.00003330
Pgp-inhibitor:	0.005	Pgp-substrate:	0.994
Human Intestinal Absorption (HIA):	0.143	20% Bioavailability (F20%):	0.091
30% Bioavailability (F30%):	0.949

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.67	Plasma Protein Binding (PPB):	87.99%
Volume Distribution (VD):	0.48	Fu:	3.88%

ADMET: Metabolism

CYP1A2-inhibitor:	0.077	CYP1A2-substrate:	0.481
CYP2C19-inhibitor:	0.032	CYP2C19-substrate:	0.554
CYP2C9-inhibitor:	0.023	CYP2C9-substrate:	0.045
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.175
CYP3A4-inhibitor:	0.031	CYP3A4-substrate:	0.429

ADMET: Excretion

Clearance (CL):

9.485

Half-life (T1/2):

0.655

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.994
Drug-inuced Liver Injury (DILI):	0.98	AMES Toxicity:	0.949
Rat Oral Acute Toxicity:	0.742	Maximum Recommended Daily Dose:	0.057
Skin Sensitization:	0.891	Carcinogencity:	0.827
Eye Corrosion:	0.003	Eye Irritation:	0.023
Respiratory Toxicity:	0.945

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC002330		1.000			D0Q3VE		0.242
ENC003238		0.831			D08CCE		0.228
ENC001999		0.717			D06ALD		0.217
ENC001988		0.681			D06TJJ		0.216
ENC002185		0.663			D01TNW		0.215
ENC003195		0.656			D00JRA		0.211
ENC003194		0.606			D06BQU		0.205
ENC003198		0.580			D0AZ8C		0.203
ENC003197		0.559			D08DFX		0.201
ENC003196		0.544			D05MQK		0.197

*Note: the compound similarity was calculated by RDKIT.